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PdI2

Alexandria ALEX

Alex-ID: agm071000002 · Space group: Im-3m (#229)

Basic Information

Formula
PdI2
Alex-ID
agm071000002
Elements
2
Sites
18
Space group
Im-3m (#229)
Crystal system
cubic
Volume
804.02
ų
Cell a
10.1378
Å
Cell b
10.1378
Å
Cell c
10.1378
Å
α angle
109.40
°
β angle
109.40
°
γ angle
109.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PdI2
Pd
6.00 · 33.3%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.1638
eV/atom
Corrected total energy
-52.7069
eV
Raw total energy
-52.7069
eV

Electronic Structure

Indirect band gap
0.5373
eV
Direct band gap
0.5373
eV
DOS at Fermi level
-0.6361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6093_spg204

Decomposition

PdI2

Computed at

2025-01-01 02:59:05

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071000002).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071000002
data_agm071000002
_cell_length_a     10.13775
_cell_length_b     10.13775
_cell_length_c     10.13775
_cell_angle_alpha  109.40461
_cell_angle_beta   109.40461
_cell_angle_gamma  109.40461
_cell_volume       804.02445
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pd1 Pd 0.99939 0.22420 0.22420 1.00000
  Pd2 Pd 0.00061 0.77580 0.77580 1.00000
  Pd3 Pd 0.77580 0.00061 0.77580 1.00000
  Pd4 Pd 0.22420 0.99939 0.22420 1.00000
  Pd5 Pd 0.22420 0.22420 0.99939 1.00000
  Pd6 Pd 0.77580 0.77580 0.00061 1.00000
  I1 I 0.00000 0.77335 0.22665 1.00000
  I2 I 0.54804 0.77460 0.77460 1.00000
  I3 I 0.45196 0.22540 0.22540 1.00000
  I4 I 0.00000 0.22665 0.77335 1.00000
  I5 I 0.77460 0.54804 0.77460 1.00000
  I6 I 0.22665 0.00000 0.77335 1.00000
  I7 I 0.77335 0.00000 0.22665 1.00000
  I8 I 0.22540 0.45196 0.22540 1.00000
  I9 I 0.22665 0.77335 0.00000 1.00000
  I10 I 0.22540 0.22540 0.45196 1.00000
  I11 I 0.77460 0.77460 0.54804 1.00000
  I12 I 0.77335 0.22665 0.00000 1.00000
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